MMsINC Database Search


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MMsINC code: MMs00484217

Type: Ionized
Formula: C₁₅H₁₉N₂O₃+

SMILES:

O1c2c(cc(NC(=O)C([NH3+])C(C)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C15H18N2O3/c1-8(2)14(16)15(19)17-10-4-5-12-11(7-10)9(3)6-13(18)20-12/h4-8,14H,16H2,1-3H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3061 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.70121	SlogP: 1.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0567523	Sterimol/B1: 2.07773	Sterimol/B2: 3.09483	Sterimol/B3: 4.3003
Sterimol/B4: 7.27267	Sterimol/L: 15.6476

Surface and Volume Properties
Accessible surface: 525.277	Positive charged surface: 334.371	Negative charged surface: 190.907	Volume: 272
Hydrophobic surface: 334.74	Hydrophilic surface: 190.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00484216
BACHEM-ZINC02561136